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  1. Third-Parties
  2. MatprojStructure
  3. mp-686673

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-686673
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 3
  • Element list: ['Ba', 'Hf', 'As']
  • Chemical System: As-Ba-Hf
  • Density: 8.074182479137537
  • Atomic Density: 0.04154974120293531
  • Unit Cell Volume: 1492.1873928692478
  • Molar Volume: 14.493810516380695
  • Full Formula: Ba2 Hf24 As36
  • Reduced Formula: Ba(Hf2As3)6
  • Formula Anonymous: AB12C18
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -441.92874951
  • Final energy per atom: -7.1278830566129034
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.